[Pw_forum] Lowdin charge problem

[Duy Le]

Hi,I don't think you can get 17e for not only Lowdin charge but also others.
This estimated charge does not follow the sum rule. I believe the "error"
comes from the delocolized charge which can not be well estimated or taken
in to account.

D.

On Fri, Sep 4, 2009 at 9:59 PM, loc duong ding <mambom1902 at yahoo.com> wrote:

> Dear QE users,
>
> I try to analysis the atomic charge. I found that Lowdin charge analysis
> can be implemeted by QE. I dod a test with NO2. I get the the result as
> following:
>
> Lowdin Charges:
>      Atom #   1: total charge =   4.5377, s =  1.2595, p =  3.2782,
>                  spin up      =   2.4718, s =  0.7016, p =  1.7701,
>                  spin down    =   2.0659, s =  0.5578, p =  1.5081,
>                  polarization =   0.4058, s =  0.1438, p =  0.2620,
>      Atom #   2: total charge =   6.1075, s =  1.7256, p =  4.3818,
>                  spin up      =   3.1926, s =  0.8642, p =  2.3284,
>                  spin down    =   2.9149, s =  0.8614, p =  2.0534,
>                  polarization =   0.2777, s =  0.0027, p =  0.2749,
>      Atom #   3: total charge =   6.1113, s =  1.7254, p =  4.3859,
>                  spin up      =   3.1939, s =  0.8641, p =  2.3298,
>                  spin down    =   2.9174, s =  0.8613, p =  2.0561,
>                  polarization =   0.2765, s =  0.0028, p =  0.2737,
>
> The strange thing is that the total charge of all atom is ~16.7 instead of
> 17 in NO2 molecules.
>
> Can you give me some instructions or explanation to fix this problem?
>
> I great appreciate your help.
>
> Sincerely, -----------------------------------------------
> Loc Duong Dinh
> Ms-Ph.D Student
> Sungkyunkwan Advanced Institute of Nanotechnology,
> Sungkyunkwan University,
> Suwon, 440-746, Korea
> Email: mambom1902 at yahoo.com, ddloc at skku.edu
>
>
>
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-- 
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
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